(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-(2-oxopropoxy)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209424
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OCC(=O)C)cc2
• Canonical SMILES: CC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C19H14O6/c1-11(20)9-22-13-3-4-14-16(8-13)25-18(19(14)21)7-12-2-5-15-17(6-12)24-10-23-15/h2-8H,9-10H2,1H3/b18-7-
• InChIKey: DUOJKHPJQQSIOJ-WSVATBPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-(2-oxopropoxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-(2-oxopropoxy)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265334
• PubChem CID: 1786571

CALCULATED PROPERTIES

• Acid pKa: 18.276054
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4754453
• LogD (pH = 7.4): 2.4754453
• Log P: 2.4754453
• Molar Refractivity: 88.9121 cm^3
• Polarizability: 34.041924 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds